GENERAL INFO

Title: 000225666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.010194954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3165 -2.6455 1.2131 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8447 -110.9611 -108.5604 3.3309 7.7094 3.1778

JOB |

Energies

Energy Value Units
SCF Done: -919.010134017 Eh
Zero-point correction 0.282221 Eh
Thermal correction to Energy 0.301142 Eh
Thermal correction to Enthalpy 0.302086 Eh
Thermal correction to Gibbs Free Energy 0.233374 Eh
Sum of electronic and zero-point Energies -918.727913 Eh
Sum of electronic and thermal Energies -918.708992 Eh
Sum of electronic and thermal Enthalpies -918.708048 Eh
Sum of electronic and thermal Free Energies -918.776760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4333 0.3440 2.8746 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4397 -109.2884 -112.6962 5.4863 -1.6229 -1.2586

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